SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY, TOCSY, DQF_COSY | 2MM T4 GLUTAREDOXIN; 50MM PH7.0 PHOSPHATE BUFFER | 0 | 7.0 | AMBIENT | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING MOLECULAR DYNAMICS | THE STRUCTURES ARE BASED ON 1050 DISTANCE, 188 DIHEDRAL ANGLE AND 201 H CHEMICAL SHIFT CONSTRAINTS. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | BACK CALCULATED DATA AGREE WITH EXPERIMENTAL NOESY SPECTRUM,STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH FAVORABLE NON-BOND ENERGY, STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY,TARGET FUNCTION |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 30 |
| Representative Model | 24 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURES WERE DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | VNMR | 6.1 | VARIAN |
| 2 | structure solution | X-PLOR | 3.85 | BRUNGER, A. T. |
| 3 | refinement | X-PLOR | 3.85 | BRUNGER, A. T. |
